Cas no 945721-10-8 (7-O-Ethylmorroniside)

7-O-Ethylmorroniside structure
7-O-Ethylmorroniside structure
Product Name:7-O-Ethylmorroniside
CAS No:945721-10-8
MF:C19H30O11
MW:434.434907436371
CID:1124036
PubChem ID:124585685
Update Time:2024-10-25

7-O-Ethylmorroniside Chemical and Physical Properties

Names and Identifiers

    • 7-O-Ethylmorroniside
    • 7-O-ethyl-morroniside
    • (1S,3R,4aS,8S,8aS)-3-Ethoxy-8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-1H,3H-pyrano[3,4-c]pyran-5-carboxylic acid methyl ester
    • Methyl (1S,3R,4aS,8S,8aS)-3-ethoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)ox
    • methyl (1R,4aS,8S,8aS)-3-ethoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-
    • methyl (1S,4aS,6R,8S,8aS)-6-ethoxy-8-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate
    • Methyl (1S,3R,4aS,8S,8aS)-3-ethoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
    • VMB72110
    • BDBM50279556
    • CS-0023011
    • CHEBI:228845
    • CHEMBL4167273
    • 945721-10-8
    • HY-N2608
    • AKOS030573660
    • MDL: MFCD28124354
    • Inchi: 1S/C19H30O11/c1-4-26-12-5-9-10(17(24)25-3)7-27-18(13(9)8(2)28-12)30-19-16(23)15(22)14(21)11(6-20)29-19/h7-9,11-16,18-23H,4-6H2,1-3H3/t8-,9+,11+,12+,13+,14+,15-,16+,18-,19-/m0/s1
    • InChI Key: IRKFOLIBBQDADK-LEYKIWRXSA-N
    • SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1OC=C(C(=O)OC)[C@H]2C[C@@H](O[C@H]([C@@H]12)C)OCC

Computed Properties

  • Exact Mass: 434.17900
  • Monoisotopic Mass: 434.17881177 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 30
  • Rotatable Bond Count: 7
  • Complexity: 626
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 434.4
  • XLogP3: -0.9
  • Topological Polar Surface Area: 153

Experimental Properties

  • Color/Form: Powder
  • Density: 1.41±0.1 g/cm3 (20 oC 760 Torr),
  • Solubility: Soluble (370 g/l) (25 o C),
  • PSA: 153.37000
  • LogP: -1.38010

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7-O-Ethylmorroniside Production Method

Production Method 1

Reaction Conditions
Reference
Preparation method of 7-O-ethyl-morroniside
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Production Method 2

Reaction Conditions
1.1 Catalysts: Iodine Solvents: Acetone ;  4 h, rt
Reference
Iodine-catalyzed etherification of morroniside
Sunghwa, Fortunatus; Sakurai, Hiroaki; Saiki, Ikuo; Koketsu, Mamoru, Chemical & Pharmaceutical Bulletin, 2009, 57(1), 112-115

7-O-Ethylmorroniside Raw materials

7-O-Ethylmorroniside Preparation Products

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